Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses

[Image: see text] Predicting the correct pose of a ligand binding to a protein and its associated binding affinity is of great importance in computer-aided drug discovery. A number of approaches have been developed to these ends, ranging from the widely used fast molecular docking to the computation...

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Detalles Bibliográficos
Autores principales: Lukauskis, Dominykas, Samways, Marley L., Aureli, Simone, Cossins, Benjamin P., Taylor, Richard D., Gervasio, Francesco Luigi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749024/
https://www.ncbi.nlm.nih.gov/pubmed/36401553
http://dx.doi.org/10.1021/acs.jcim.2c01142

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749024/
https://www.ncbi.nlm.nih.gov/pubmed/36401553
http://dx.doi.org/10.1021/acs.jcim.2c01142

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